(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

C20H30O7 — CID 11610640

IUPAC(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESCCO[C@@]1(C)C[C@@H]2OC(C)(C)O[C@]3(C)C(=O)O[C@@H]([C@@H]4[C@@H](C)C(=O)C[C@@H]41)[C@]23O
InChIInChI=1S/C20H30O7/c1-7-24-18(5)9-13-20(23)15(14-10(2)12(21)8-11(14)18)25-16(22)19(20,6)27-17(3,4)26-13/h10-11,13-15,23H,7-9H2,1-6H3/t10-,11-,13-,14+,15-,18-,19+,20+/m0/s1
InChIKeyTYRMZMSOEDTWLW-QUNWNVAPSA-N
MW382.45 g/mol
LogP1.59
Rot. Bonds2

About (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione

(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (PubChem CID 11610640) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.

Molecular Properties

Compound Name(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
PubChem CID11610640
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
SMILESCCO[C@@]1(C)C[C@@H]2OC(C)(C)O[C@]3(C)C(=O)O[C@@H]([C@@H]4[C@@H](C)C(=O)C[C@@H]41)[C@]23O
InChIInChI=1S/C20H30O7/c1-7-24-18(5)9-13-20(23)15(14-10(2)12(21)8-11(14)18)25-16(22)19(20,6)27-17(3,4)26-13/h10-11,13-15,23H,7-9H2,1-6H3/t10-,11-,13-,14+,15-,18-,19+,20+/m0/s1
InChIKeyTYRMZMSOEDTWLW-QUNWNVAPSA-N
XLogP1.59
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione with MolForge

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Related Compounds

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CID 163187834
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-3,7,11,11,13-pentamethyl-5,7,16-tris(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11387715
(1S,2S,3R,5S,6R,7S,9S,13S,16R)-5-hydroxy-3,7,11,11,13-pentamethyl-7,16-bis(trimethylsilyloxy)-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 16046404
ethyl (1S,2R,5R,6R,7S,8R,10R)-7-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-10-carboxylate
CID 46849621
(1S,2S,3R,6S,9S,13S,16R)-16-hydroxy-3,7,7,11,11,13-hexamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 134866593
(1S,2R,3S,4S,6S,9S,13S,16R)-16-hydroxy-3,4,7,7,11,11,13-heptamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 134867126
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,4(or 3,8)-dihydroxy-8(or 4)-methoxy-6,7,8-trimethyl-
CID 538995
2H-Furo[3,2-b]pyran-2-one, hexahydro-3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-, (3aalpha,5beta,6beta,7alpha,7aalpha)-
CID 593108
(1S,2R,3R,4S,6S,7S,9S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 58971253
(1S,2R,3R,4S,6S,7S,13S,16R)-4,7,16-trihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecan-14-one
CID 59561873
(1S,2S,3R,6S,7S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 59561874

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The IUPAC name of (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione (CID 11610640) is (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione.
What is the SMILES notation for (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The canonical SMILES for (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is CCO[C@@]1(C)C[C@@H]2OC(C)(C)O[C@]3(C)C(=O)O[C@@H]([C@@H]4[C@@H](C)C(=O)C[C@@H]41)[C@]23O.
What is the InChIKey of (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
The InChIKey is TYRMZMSOEDTWLW-QUNWNVAPSA-N. The full InChI is InChI=1S/C20H30O7/c1-7-24-18(5)9-13-20(23)15(14-10(2)12(21)8-11(14)18)25-16(22)19(20,6)27-17(3,4)26-13/h10-11,13-15,23H,7-9H2,1-6H3/t10-,11-,13-,14+,15-,18-,19+,20+/m0/s1.
What are the key properties of (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione?
(1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione has a molecular weight of 382.45 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S,7S,9S,13S,16R)-7-ethoxy-16-hydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione is sourced from PubChem (CID 11610640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).